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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-959.703030
Energy at 298.15K-959.705539
HF Energy-959.703030
Nuclear repulsion energy133.965139
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3155 3002 7.81 96.59 0.09 0.16
2 A1 1480 1408 0.03 12.71 0.74 0.85
3 A1 731 696 14.80 12.63 0.11 0.20
4 A1 292 277 0.70 6.96 0.55 0.71
5 A2 1203 1145 0.00 12.74 0.75 0.86
6 B1 3239 3082 0.07 60.70 0.75 0.86
7 B1 916 872 2.35 3.46 0.75 0.86
8 B2 1320 1256 46.86 5.25 0.75 0.86
9 B2 772 735 153.77 4.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6553.1 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6235.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G**
ABC
1.09139 0.10869 0.10076

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.896 0.000 1.373
H3 0.896 0.000 1.373
Cl4 0.000 1.481 -0.215
Cl5 0.000 -1.481 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08671.08671.77291.7729
H21.08671.79292.34952.3495
H31.08671.79292.34952.3495
Cl41.77292.34952.34952.9627
Cl51.77292.34952.34952.9627

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.170 H2 C1 Cl4 108.089
H2 C1 Cl5 108.089 H3 C1 Cl4 108.089
H3 C1 Cl5 108.089 Cl4 C1 Cl5 113.353
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.448      
2 H 0.231      
3 H 0.231      
4 Cl -0.007      
5 Cl -0.007      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.850 1.850
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.071 0.000 0.000
y 0.000 -33.854 0.000
z 0.000 0.000 -29.462
Traceless
 xyz
x 0.587 0.000 0.000
y 0.000 -3.588 0.000
z 0.000 0.000 3.000
Polar
3z2-r26.000
x2-y22.783
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.006 0.000 0.000
y 0.000 6.191 0.000
z 0.000 0.000 3.801


<r2> (average value of r2) Å2
<r2> 104.667
(<r2>)1/2 10.231